1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one

C16H24O3 — CID 43337636

IUPAC1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one
SMILESCCOc1ccc(C(=O)CC(C)(C)C)cc1OCC
InChIInChI=1S/C16H24O3/c1-6-18-14-9-8-12(10-15(14)19-7-2)13(17)11-16(3,4)5/h8-10H,6-7,11H2,1-5H3
InChIKeyHHBUNOHNNXCBQH-UHFFFAOYSA-N
MW264.36 g/mol
LogP4.10
Rot. Bonds6

About 1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one

1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one (PubChem CID 43337636) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one
PubChem CID43337636
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one
SMILESCCOc1ccc(C(=O)CC(C)(C)C)cc1OCC
InChIInChI=1S/C16H24O3/c1-6-18-14-9-8-12(10-15(14)19-7-2)13(17)11-16(3,4)5/h8-10H,6-7,11H2,1-5H3
InChIKeyHHBUNOHNNXCBQH-UHFFFAOYSA-N
XLogP4.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-diethoxyphenyl)-2,2-dimethylpropan-1-one
CID 43337638
bis(3,4-diethoxyphenyl)methanone
CID 135325793
2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride
CID 131632754
1-(3,4-diethoxyphenyl)-2-(methylamino)ethanone
CID 116553831
3,4-diethoxy-N,N-dimethylbenzamide
CID 3370911
1-(3,4-diethoxyphenyl)-2-methoxy-2-methylpropan-1-one
CID 79202823
1-(3,4-diethoxyphenyl)-2-(dimethylamino)-2-methylpropan-1-one
CID 79046514
1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 95468528
1-(3,4-diethoxyphenyl)-2-methyl-2-(methylamino)propan-1-one
CID 116566524
1-(4-butoxy-3-ethoxyphenyl)propan-1-one
CID 83952161
ethyl 3,4-diethoxybenzoate
CID 586407
1-(3,4-diethoxyphenyl)pent-4-en-1-one
CID 114974982

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one (CID 43337636) is 1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one is CCOc1ccc(C(=O)CC(C)(C)C)cc1OCC.
What is the InChIKey of 1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one?
The InChIKey is HHBUNOHNNXCBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-6-18-14-9-8-12(10-15(14)19-7-2)13(17)11-16(3,4)5/h8-10H,6-7,11H2,1-5H3.
What are the key properties of 1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one?
1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one has a molecular weight of 264.36 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 43337636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).